Spectrum VF-NPL-QEHF025675 for Xanthurenic Acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
C10H7NO4
205.037507704
O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1
FBZONXHGGPHHIY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2127_p2_G07_9.raw
16
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.7319607798187332
0.14219748716891334
204.0302276611328
[M-H]-
0.019815040398789837 ppm
-4.042867203679634E-6 Da